US8703771, 15

ID: ALA3690083

PubChem CID: 58579022

Max Phase: Preclinical

Molecular Formula: C31H33N7O

Molecular Weight: 519.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc3c(c2)CCC3N2CCN(C)CC2)cc1Nc1nccc(-c2ccncc2)n1

Standard InChI:  InChI=1S/C31H33N7O/c1-21-3-6-25(20-28(21)36-31-33-14-11-27(35-31)22-9-12-32-13-10-22)34-30(39)24-4-7-26-23(19-24)5-8-29(26)38-17-15-37(2)16-18-38/h3-4,6-7,9-14,19-20,29H,5,8,15-18H2,1-2H3,(H,34,39)(H,33,35,36)

Standard InChI Key:  GMYQHOQOEQWZGN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.4233   -6.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2933    8.2481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    7.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    8.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    7.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5869    5.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    0.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0080    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
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  8  9  1  0
  9 10  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
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 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 25 39  2  0
 39 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3690083

   1-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]-2,3-dihydro-1H-indene-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 519.65

Molecular Weight (Monoisotopic): 519.2747

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 86.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.72

CX Basic pKa: 7.98

CX LogP: 4.92

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.30

References

1.  (2014)  Preparation method of dihydroindene amide compounds, their pharmaceutical compositions containing compounds thereof and use as protein kinases inhibitor, 

Source

Source(1):

• BindingDB Database